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- PDB-4bge: Crystal structure of InhA(S94A) mutant in complex with pyridomycin -
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Open data
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Basic information
Entry | Database: PDB / ID: 4bge | ||||||
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Title | Crystal structure of InhA(S94A) mutant in complex with pyridomycin | ||||||
![]() | Enoyl-[acyl-carrier-protein] reductase [NADH] | ||||||
![]() | OXIDOREDUCTASE | ||||||
Function / homology | ![]() trans-2-enoyl-CoA reductase (NADH) activity / mycolic acid biosynthetic process / fatty acid elongation / enoyl-[acyl-carrier-protein] reductase (NADH) / enoyl-[acyl-carrier-protein] reductase (NADH) activity / NAD+ binding / peptidoglycan-based cell wall / fatty acid binding / response to antibiotic / plasma membrane Similarity search - Function | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Pojer, F. / Hartkoorn, R.C. / Cole, S.T. | ||||||
![]() | ![]() Title: Pyridomycin bridges the NADH- and substrate-binding pockets of the enoyl reductase InhA. Authors: Hartkoorn, R.C. / Pojer, F. / Read, J.A. / Gingell, H. / Neres, J. / Horlacher, O.P. / Altmann, K.H. / Cole, S.T. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 314.5 KB | Display | ![]() |
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PDB format | ![]() | 257.2 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 2.4 MB | Display | ![]() |
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Full document | ![]() | 2.5 MB | Display | |
Data in XML | ![]() | 65.5 KB | Display | |
Data in CIF | ![]() | 88.6 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 4bgiC ![]() 4biiC ![]() 4dtiS C: citing same article ( S: Starting model for refinement |
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Similar structure data |
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Links
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Assembly
Deposited unit | ![]()
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2 | ![]()
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3 | ![]()
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Unit cell |
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Components
#1: Protein | Mass: 28538.781 Da / Num. of mol.: 6 / Mutation: S94A Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() Gene: inhA, Rv1484, MTCY277.05 / Production host: ![]() ![]() References: UniProt: P9WGR1, enoyl-[acyl-carrier-protein] reductase (NADH) #2: Chemical | ChemComp-PYW / #3: Water | ChemComp-HOH / | |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.32 Å3/Da / Density % sol: 46.93 % / Description: NONE |
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-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Date: Dec 16, 2012 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1 Å / Relative weight: 1 |
Reflection | Resolution: 2.25→50 Å / Num. obs: 140935 / % possible obs: 96.2 % / Observed criterion σ(I): 0 / Redundancy: 3 % / Biso Wilson estimate: 31.05 Å2 / Rrim(I) all: 0.141 / Net I/σ(I): 8.5 |
Reflection shell | Resolution: 2.25→2.38 Å / Redundancy: 3 % / Mean I/σ(I) obs: 2.6 / Rrim(I) all: 0.592 / % possible all: 91.7 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: PDB ENTRY 4DTI Resolution: 2.25→47.5 Å / Cor.coef. Fo:Fc: 0.8173 / Cor.coef. Fo:Fc free: 0.7606 / SU R Cruickshank DPI: 0.395 / Cross valid method: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.399 / SU Rfree Blow DPI: 0.256 / SU Rfree Cruickshank DPI: 0.258
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Displacement parameters | Biso mean: 33.58 Å2
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Refine analyze | Luzzati coordinate error obs: 0.487 Å | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 2.25→47.5 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 2.25→2.31 Å / Total num. of bins used: 20
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